Chemoinformaics analysis of 3,7-Dimethyloctane-1,7-diol 3,7-Dimethyloctane-1,7-diol
Molecular Weight | 174.284 | nRot | 6 |
Heavy Atom Molecular Weight | 152.108 | nRig | 14 |
Exact Molecular Weight | 174.162 | nRing | 0 |
Solubility: LogS | -5 | nHRing | 0 |
Solubility: LogP | 4.676 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 32.9734 |
nHD | 2 | BPOL | 22.0706 |
QED | 0.549 |
Synth | 4.189 |
Natural Product Likeliness | 2.805 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.52 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.524 |
MDCK | 0.0000201 |
BBB | 0.91 |
PPB | 0.858461 |
VDSS | 1.536 |
FU | 0.164844 |
CYP1A2-inh | 0.321 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.254 |
CYP2c19-sub | 0.712 |
CYP2c9-inh | 0.281 |
CYP2c9-sub | 0.611 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.677 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.274 |
CL | 5.25 |
T12 | 0.113 |
hERG | 0.004 |
Ames | 0.017 |
ROA | 0.021 |
SkinSen | 0.093 |
Carcinogencity | 0.934 |
EI | 0.109 |
Respiratory | 0.463 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.82989 |